N-(4-chloro-2-ethylphenyl)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carboxamide

• ChemBase编号: 691458
• 分子式: C19H30ClN3O2
• 平均质量: 367.9134
• 单一同位素质量: 367.2026549
• SMILES: C(=O)(N1CC(N(CC1)CC(C)C)CCO)Nc1c(cc(cc1)Cl)CC
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)Nc1ccc(cc1CC)Cl
• InChI: InChI=1S/C19H30ClN3O2/c1-4-15-11-16(20)5-6-18(15)21-19(25)23-9-8-22(12-14(2)3)17(13-23)7-10-24/h5-6,11,14,17,24H,4,7-10,12-13H2,1-3H3,(H,21,25)
• InChIKey: GTPPIRPCDXZYBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-ethylphenyl)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-ethylphenyl)-3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazine-1-carboxamide
• 别名: N-(4-chloro-2-ethylphenyl)-3-(2-hydroxyethyl)-4-isobutylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.480161
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.92699313
• LogD (pH = 7.4): 2.6926587
• Log P: 3.407845
• 摩尔折射率: 104.4603 cm^3
• 极化性: 39.806355 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.95
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6